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	hartrees
Energy at 0K	-447.462489
Energy at 298.15K	-447.460670
HF Energy	-447.462489
Nuclear repulsion energy	371.336494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2221	2225	0.00
2	A_g	1497	1500	0.00
3	A_g	593	593	0.00
4	A_g	515	516	0.00
5	A_g	116	116	0.00
6	A_u	451	452	0.00
7	A_u	72	72	0.00
8	B_1g	371	372	0.00
9	B_1u	2248	2252	11.07
10	B_1u	953	955	10.44
11	B_1u	578	579	0.65
12	B_1u	143	143	8.41
13	B_2g	703	704	0.00
14	B_2g	260	260	0.00
15	B_2u	2224	2228	35.62
16	B_2u	1127	1129	25.58
17	B_2u	421	421	0.11
18	B_2u	103	103	2.91
19	B_3g	2218	2222	0.00
20	B_3g	1253	1255	0.00
21	B_3g	504	504	0.00
22	B_3g	247	247	0.00
23	B_3u	573	574	1.27
24	B_3u	149	149	20.28

Atom	y (Å)	z (Å)
C1	0.000	0.691
C2	0.000	-0.691
C3	1.224	1.454
C4	-1.224	1.454
C5	1.224	-1.454
C6	-1.224	-1.454
N7	2.204	2.094
N8	-2.204	2.094
N9	2.204	-2.094
N10	-2.204	-2.094

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3812	1.4425	1.4425	2.4692	2.4692	2.6129	2.6129	3.5514	3.5514
C2	1.3812		2.4692	2.4692	1.4425	1.4425	3.5514	3.5514	2.6129	2.6129
C3	1.4425	2.4692		2.4479	2.9079	3.8011	1.1706	3.4871	3.6811	4.9335
C4	1.4425	2.4692	2.4479		3.8011	2.9079	3.4871	1.1706	4.9335	3.6811
C5	2.4692	1.4425	2.9079	3.8011		2.4479	3.6811	4.9335	1.1706	3.4871
C6	2.4692	1.4425	3.8011	2.9079	2.4479		4.9335	3.6811	3.4871	1.1706
N7	2.6129	3.5514	1.1706	3.4871	3.6811	4.9335		4.4078	4.1885	6.0805
N8	2.6129	3.5514	3.4871	1.1706	4.9335	3.6811	4.4078		6.0805	4.1885
N9	3.5514	2.6129	3.6811	4.9335	1.1706	3.4871	4.1885	6.0805		4.4078
N10	3.5514	2.6129	4.9335	3.6811	3.4871	1.1706	6.0805	4.1885	4.4078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.951	C1	C2	C6	121.951
C1	C3	N7	178.791	C1	C4	N8	178.791
C2	C1	C3	121.951	C2	C1	C4	121.951
C2	C5	N9	178.791	C2	C6	N10	178.791
C3	C1	C4	116.098	C5	C2	C6	116.098

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.183
2	C	0.183
3	C	-0.079
4	C	-0.079
5	C	-0.079
6	C	-0.079
7	N	-0.012
8	N	-0.012
9	N	-0.012
10	N	-0.012

<r²>	389.850
(<r²>)^1/2	19.745

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)